REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ioc_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLPHGHXQTL IFLDLEATGL PSSRPEVTEL CLLAVHRRAL ENXQGHPPPV DATA SEQUENCE PRPPRXXXVV DKLSLCIAPG KACSPGASEI TGLSKAELEV QGRQRFDDNL DATA SEQUENCE AILLRAFLQR QPQPCCLVAH NGDRYDFPLL QTELARLSTP SPLDGTFCVD DATA SEQUENCE SIAALKALEQ ASXXXXXXXX KSYSLGSIYT RLYWQAPTDS HTAEGDVLTL DATA SEQUENCE LSICQWKPQA LLQWVDEHAR PFSTVKPXYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.552 174.700 -0.246 0.000 1.109 5 T CA 0.000 61.987 62.100 -0.188 0.000 1.349 5 T CB 0.000 68.749 68.868 -0.198 0.000 0.612 6 L N 4.067 125.131 121.223 -0.264 0.000 2.556 6 L HA 0.377 4.716 4.340 -0.001 0.000 0.243 6 L C -1.304 175.379 176.870 -0.312 0.000 1.331 6 L CA -1.776 52.874 54.840 -0.317 0.000 0.927 6 L CB 0.544 42.367 42.059 -0.394 0.000 1.219 6 L HN 0.632 nan 8.230 nan 0.000 0.490 7 P HA -0.176 nan 4.420 nan 0.000 0.219 7 P C 0.254 177.057 177.300 -0.828 0.000 1.144 7 P CA 1.607 64.390 63.100 -0.529 0.000 0.806 7 P CB 0.326 31.730 31.700 -0.494 0.000 0.771 8 H N -1.982 116.907 119.070 -0.302 0.000 2.777 8 H HA 0.475 5.030 4.556 -0.001 0.000 0.244 8 H C 0.959 176.087 175.328 -0.334 0.000 1.185 8 H CA 0.176 56.003 56.048 -0.369 0.000 0.945 8 H CB 0.380 29.660 29.762 -0.802 0.000 1.994 8 H HN 0.204 nan 8.280 nan 0.000 0.638 9 G N 0.101 108.772 108.800 -0.215 0.000 2.829 9 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.628 9 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.628 9 G C -0.588 174.180 174.900 -0.221 0.000 1.412 9 G CA -0.658 44.328 45.100 -0.191 0.000 0.864 9 G HN 0.505 nan 8.290 nan 0.000 0.544 13 T N 1.614 116.116 114.554 -0.087 0.000 2.971 13 T HA 0.649 4.998 4.350 -0.001 0.000 0.304 13 T C -0.782 173.894 174.700 -0.040 0.000 1.038 13 T CA -0.368 61.703 62.100 -0.047 0.000 1.007 13 T CB 1.456 70.330 68.868 0.009 0.000 1.055 13 T HN -0.026 nan 8.240 nan 0.000 0.451 14 L N 4.061 125.245 121.223 -0.065 0.000 2.305 14 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 14 L C -0.538 176.174 176.870 -0.264 0.000 1.013 14 L CA -0.848 53.869 54.840 -0.205 0.000 0.819 14 L CB 1.368 43.240 42.059 -0.313 0.000 1.227 14 L HN 0.551 nan 8.230 nan 0.000 0.417 15 I N 3.528 123.965 120.570 -0.222 0.000 2.330 15 I HA 0.248 4.417 4.170 -0.001 0.000 0.286 15 I C -0.504 175.538 176.117 -0.125 0.000 1.025 15 I CA -0.406 60.851 61.300 -0.071 0.000 1.197 15 I CB 0.766 38.802 38.000 0.061 0.000 1.358 15 I HN 0.340 nan 8.210 nan 0.000 0.467 16 F N 6.871 126.920 119.950 0.165 0.000 2.467 16 F HA 0.277 4.803 4.527 -0.001 0.000 0.362 16 F C 0.207 176.096 175.800 0.147 0.000 1.090 16 F CA -0.071 58.026 58.000 0.161 0.000 1.202 16 F CB 0.580 39.662 39.000 0.137 0.000 1.113 16 F HN 0.296 nan 8.300 nan 0.000 0.541 17 L N 3.564 124.967 121.223 0.299 0.000 2.370 17 L HA 0.675 5.014 4.340 -0.001 0.000 0.266 17 L C -1.725 175.268 176.870 0.205 0.000 1.002 17 L CA -0.454 54.522 54.840 0.226 0.000 0.818 17 L CB 2.023 44.220 42.059 0.230 0.000 1.325 17 L HN 0.666 nan 8.230 nan 0.000 0.418 18 D N 2.904 123.399 120.400 0.158 0.000 2.886 18 D HA 0.565 5.204 4.640 -0.001 0.000 0.216 18 D C -1.689 174.691 176.300 0.133 0.000 1.256 18 D CA -0.230 53.856 54.000 0.143 0.000 0.844 18 D CB 1.758 42.628 40.800 0.117 0.000 1.669 18 D HN 0.516 nan 8.370 nan 0.000 0.513 19 L N 2.226 123.545 121.223 0.161 0.000 2.362 19 L HA 0.622 4.961 4.340 -0.001 0.000 0.271 19 L C -0.105 176.885 176.870 0.200 0.000 1.002 19 L CA -0.981 53.956 54.840 0.162 0.000 0.818 19 L CB 1.920 44.067 42.059 0.146 0.000 1.298 19 L HN 0.284 nan 8.230 nan 0.000 0.420 20 E N 1.595 121.893 120.200 0.163 0.000 2.221 20 E HA 0.865 5.214 4.350 -0.001 0.000 0.268 20 E C -0.791 175.909 176.600 0.167 0.000 0.933 20 E CA -0.529 55.968 56.400 0.162 0.000 0.809 20 E CB 2.568 32.336 29.700 0.113 0.000 1.190 20 E HN 0.692 nan 8.360 nan 0.000 0.406 21 A N -0.002 122.924 122.820 0.176 0.000 2.546 21 A HA 0.466 4.785 4.320 -0.001 0.000 0.293 21 A C 0.779 178.438 177.584 0.124 0.000 1.183 21 A CA 0.071 52.203 52.037 0.158 0.000 0.675 21 A CB 0.424 19.542 19.000 0.197 0.000 1.291 21 A HN 0.553 nan 8.150 nan 0.000 0.437 22 T N -2.541 112.075 114.554 0.104 0.000 2.833 22 T HA 0.400 4.749 4.350 -0.001 0.000 0.269 22 T C 1.067 175.807 174.700 0.065 0.000 1.054 22 T CA 1.828 63.971 62.100 0.071 0.000 1.135 22 T CB -0.253 68.647 68.868 0.054 0.000 0.869 22 T HN 2.230 nan 8.240 nan 0.000 0.466 23 G N 0.021 108.881 108.800 0.101 0.000 2.435 23 G HA2 0.509 4.469 3.960 -0.001 0.000 0.296 23 G HA3 0.509 4.469 3.960 -0.001 0.000 0.296 23 G C -1.689 173.295 174.900 0.139 0.000 1.240 23 G CA -1.056 44.093 45.100 0.081 0.000 0.872 23 G HN 0.333 nan 8.290 nan 0.000 0.480 24 L N 1.213 122.488 121.223 0.088 0.000 2.421 24 L HA 0.328 4.668 4.340 -0.001 0.000 0.263 24 L C -1.233 175.731 176.870 0.156 0.000 1.122 24 L CA -1.661 53.246 54.840 0.112 0.000 0.804 24 L CB 1.686 43.762 42.059 0.028 0.000 1.150 24 L HN 0.308 nan 8.230 nan 0.000 0.457 25 P HA -0.282 nan 4.420 nan 0.000 0.222 25 P C 1.472 178.816 177.300 0.072 0.000 1.159 25 P CA 1.963 65.166 63.100 0.172 0.000 0.920 25 P CB 0.028 31.830 31.700 0.170 0.000 0.793 26 S N -1.372 114.352 115.700 0.039 0.000 2.584 26 S HA -0.081 4.388 4.470 -0.001 0.000 0.240 26 S C 1.660 176.231 174.600 -0.048 0.000 0.975 26 S CA 1.126 59.323 58.200 -0.005 0.000 0.949 26 S CB -1.305 61.895 63.200 -0.000 0.000 0.761 26 S HN 0.288 nan 8.310 nan 0.000 0.536 27 S N 0.762 116.434 115.700 -0.046 0.000 2.556 27 S HA 0.285 4.754 4.470 -0.001 0.000 0.216 27 S C 0.484 174.976 174.600 -0.182 0.000 0.970 27 S CA -0.585 57.568 58.200 -0.079 0.000 0.912 27 S CB -0.574 62.608 63.200 -0.029 0.000 0.790 27 S HN 0.516 nan 8.310 nan 0.000 0.504 28 R N 1.026 121.343 120.500 -0.305 0.000 3.205 28 R HA -0.092 4.247 4.340 -0.001 0.000 0.249 28 R C -2.600 173.466 176.300 -0.390 0.000 0.937 28 R CA 0.575 56.177 56.100 -0.830 0.000 0.641 28 R CB -1.938 27.774 30.300 -0.980 0.000 1.114 28 R HN 0.512 nan 8.270 nan 0.000 0.451 29 P HA 0.007 nan 4.420 nan 0.000 0.270 29 P C -0.459 176.922 177.300 0.135 0.000 1.223 29 P CA 0.361 63.500 63.100 0.066 0.000 0.785 29 P CB 0.748 32.525 31.700 0.129 0.000 0.923 30 E N 0.156 120.415 120.200 0.097 0.000 2.238 30 E HA 0.338 4.688 4.350 -0.001 0.000 0.267 30 E C -0.616 176.037 176.600 0.088 0.000 0.887 30 E CA -1.291 55.162 56.400 0.088 0.000 0.769 30 E CB 1.983 31.734 29.700 0.085 0.000 1.187 30 E HN 0.138 nan 8.360 nan 0.000 0.416 31 V N 2.324 122.288 119.914 0.083 0.000 2.673 31 V HA -0.043 4.076 4.120 -0.001 0.000 0.303 31 V C 1.271 177.458 176.094 0.154 0.000 1.046 31 V CA 1.036 63.416 62.300 0.133 0.000 1.126 31 V CB 0.795 32.736 31.823 0.196 0.000 0.934 31 V HN 0.991 nan 8.190 nan 0.000 0.487 32 T N 0.347 114.977 114.554 0.126 0.000 2.955 32 T HA 0.282 4.631 4.350 -0.001 0.000 0.251 32 T C 0.289 175.038 174.700 0.082 0.000 1.002 32 T CA 0.006 62.165 62.100 0.098 0.000 0.970 32 T CB 0.454 69.370 68.868 0.080 0.000 1.091 32 T HN 0.651 nan 8.240 nan 0.000 0.495 33 E N -0.021 120.233 120.200 0.091 0.000 2.335 33 E HA 0.614 4.963 4.350 -0.001 0.000 0.280 33 E C -2.240 174.405 176.600 0.075 0.000 0.918 33 E CA -0.906 55.533 56.400 0.065 0.000 0.765 33 E CB 2.488 32.222 29.700 0.056 0.000 1.218 33 E HN 0.298 nan 8.360 nan 0.000 0.425 34 L N 4.338 125.586 121.223 0.043 0.000 2.431 34 L HA 0.741 5.081 4.340 -0.001 0.000 0.266 34 L C -1.813 175.055 176.870 -0.004 0.000 0.978 34 L CA -0.602 54.262 54.840 0.040 0.000 0.822 34 L CB 1.787 43.872 42.059 0.043 0.000 1.310 34 L HN 0.781 nan 8.230 nan 0.000 0.409 35 C N 5.596 124.903 119.300 0.012 0.000 2.535 35 C HA 0.762 5.221 4.460 -0.001 0.000 0.319 35 C C -1.303 173.690 174.990 0.005 0.000 1.171 35 C CA -0.522 58.489 59.018 -0.011 0.000 1.394 35 C CB 1.158 28.909 27.740 0.019 0.000 1.990 35 C HN 0.758 nan 8.230 nan 0.000 0.466 36 L N 6.033 127.218 121.223 -0.064 0.000 2.362 36 L HA 0.689 5.029 4.340 -0.001 0.000 0.275 36 L C -0.548 176.390 176.870 0.113 0.000 0.998 36 L CA -0.325 54.514 54.840 -0.003 0.000 0.820 36 L CB 1.763 43.713 42.059 -0.182 0.000 1.270 36 L HN 0.629 nan 8.230 nan 0.000 0.415 37 L N 3.703 125.079 121.223 0.254 0.000 2.427 37 L HA 0.688 5.028 4.340 -0.001 0.000 0.264 37 L C -0.655 176.443 176.870 0.380 0.000 0.989 37 L CA -0.364 54.665 54.840 0.315 0.000 0.865 37 L CB 1.347 43.573 42.059 0.278 0.000 1.209 37 L HN 0.732 nan 8.230 nan 0.000 0.430 38 A N 5.384 128.419 122.820 0.358 0.000 2.276 38 A HA 0.652 4.972 4.320 -0.001 0.000 0.300 38 A C -0.627 177.083 177.584 0.211 0.000 1.235 38 A CA -0.347 51.835 52.037 0.242 0.000 0.867 38 A CB 0.802 19.883 19.000 0.134 0.000 1.137 38 A HN 0.452 nan 8.150 nan 0.000 0.527 39 V N 3.379 123.428 119.914 0.225 0.000 2.540 39 V HA 0.233 4.353 4.120 -0.001 0.000 0.302 39 V C -0.032 176.173 176.094 0.184 0.000 1.035 39 V CA -0.617 61.825 62.300 0.238 0.000 0.873 39 V CB 1.414 33.456 31.823 0.364 0.000 0.992 39 V HN 1.024 nan 8.190 nan 0.000 0.428 40 H N 3.348 122.470 119.070 0.087 0.000 2.707 40 H HA 0.238 4.794 4.556 -0.000 0.000 0.359 40 H C 1.337 176.711 175.328 0.076 0.000 1.113 40 H CA 0.391 56.476 56.048 0.061 0.000 1.422 40 H CB 0.800 30.585 29.762 0.039 0.000 1.443 40 H HN 0.599 nan 8.280 nan 0.000 0.591 41 R N 3.322 123.586 120.500 -0.393 0.000 2.103 41 R HA -0.222 4.118 4.340 -0.001 0.000 0.242 41 R C 2.254 178.554 176.300 0.001 0.000 1.142 41 R CA 2.008 58.005 56.100 -0.171 0.000 0.960 41 R CB -0.119 30.033 30.300 -0.247 0.000 0.858 41 R HN 0.760 nan 8.270 nan 0.000 0.439 42 R N -0.017 120.561 120.500 0.132 0.000 2.105 42 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 42 R C 2.047 178.440 176.300 0.155 0.000 1.135 42 R CA 1.614 57.838 56.100 0.207 0.000 0.967 42 R CB -0.309 30.192 30.300 0.334 0.000 0.861 42 R HN 0.330 nan 8.270 nan 0.000 0.442 43 A N 1.100 124.031 122.820 0.184 0.000 1.933 43 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 43 A C 2.010 179.665 177.584 0.120 0.000 1.175 43 A CA 0.917 53.037 52.037 0.140 0.000 0.628 43 A CB -0.395 18.701 19.000 0.159 0.000 0.814 43 A HN 0.283 nan 8.150 nan 0.000 0.444 44 L N -0.052 121.249 121.223 0.131 0.000 2.349 44 L HA -0.073 4.266 4.340 -0.001 0.000 0.220 44 L C 0.440 177.367 176.870 0.095 0.000 1.130 44 L CA 1.189 56.107 54.840 0.130 0.000 0.791 44 L CB -1.514 40.636 42.059 0.153 0.000 0.918 44 L HN 0.428 nan 8.230 nan 0.000 0.444 45 E N 1.487 121.734 120.200 0.079 0.000 1.852 45 E HA 0.057 4.407 4.350 -0.001 0.000 0.276 45 E C 0.262 176.893 176.600 0.051 0.000 1.163 45 E CA -0.177 56.258 56.400 0.058 0.000 1.117 45 E CB -0.066 29.663 29.700 0.048 0.000 1.124 45 E HN 0.427 nan 8.360 nan 0.000 0.458 49 G N 0.935 109.745 108.800 0.016 0.000 2.720 49 G HA2 0.133 4.093 3.960 -0.001 0.000 0.237 49 G HA3 0.133 4.093 3.960 -0.001 0.000 0.237 49 G C -0.499 174.406 174.900 0.009 0.000 1.239 49 G CA 0.475 45.572 45.100 -0.004 0.000 0.847 49 G HN 0.221 nan 8.290 nan 0.000 0.593 50 H N 1.335 120.291 119.070 -0.189 0.000 2.716 50 H HA 0.453 5.008 4.556 -0.001 0.000 0.260 50 H C -2.079 172.876 175.328 -0.621 0.000 1.280 50 H CA -1.696 54.171 56.048 -0.302 0.000 1.506 50 H CB 0.893 30.541 29.762 -0.189 0.000 1.514 50 H HN 0.443 nan 8.280 nan 0.000 0.502 51 P HA 0.363 nan 4.420 nan 0.000 0.280 51 P C -2.859 174.288 177.300 -0.255 0.000 1.272 51 P CA -1.760 60.965 63.100 -0.626 0.000 0.819 51 P CB 1.329 32.438 31.700 -0.986 0.000 1.122 52 P HA 0.257 nan 4.420 nan 0.000 0.276 52 P C -2.432 174.926 177.300 0.097 0.000 1.252 52 P CA -1.572 61.566 63.100 0.062 0.000 0.802 52 P CB -0.535 31.275 31.700 0.183 0.000 1.035 53 P HA 0.072 nan 4.420 nan 0.000 0.277 53 P C -0.254 176.967 177.300 -0.131 0.000 1.240 53 P CA -0.182 62.898 63.100 -0.033 0.000 0.798 53 P CB 0.499 32.174 31.700 -0.041 0.000 0.979 54 V N 4.268 123.985 119.914 -0.328 0.000 2.493 54 V HA 0.023 4.143 4.120 -0.001 0.000 0.292 54 V C -1.709 174.178 176.094 -0.346 0.000 1.016 54 V CA -0.721 61.167 62.300 -0.686 0.000 1.097 54 V CB -0.658 30.852 31.823 -0.521 0.000 0.947 54 V HN 0.594 nan 8.190 nan 0.000 0.479 55 P HA 0.133 nan 4.420 nan 0.000 0.265 55 P C -0.220 177.028 177.300 -0.088 0.000 1.187 55 P CA -0.224 62.815 63.100 -0.102 0.000 0.766 55 P CB 0.410 32.098 31.700 -0.020 0.000 0.820 56 R N 4.177 124.650 120.500 -0.046 0.000 2.438 56 R HA 0.287 4.627 4.340 -0.001 0.000 0.287 56 R C -1.852 174.438 176.300 -0.017 0.000 1.077 56 R CA -1.399 54.682 56.100 -0.032 0.000 1.034 56 R CB -0.456 29.834 30.300 -0.018 0.000 0.993 56 R HN 0.426 nan 8.270 nan 0.000 0.459 57 P HA 0.153 nan 4.420 nan 0.000 0.274 57 P C -2.423 174.886 177.300 0.017 0.000 1.231 57 P CA -1.213 61.885 63.100 -0.004 0.000 0.790 57 P CB 0.157 31.851 31.700 -0.009 0.000 0.951 58 P HA 0.123 nan 4.420 nan 0.000 0.269 58 P C 0.234 177.558 177.300 0.040 0.000 1.215 58 P CA -0.069 63.059 63.100 0.046 0.000 0.780 58 P CB 0.617 32.361 31.700 0.074 0.000 0.898 64 V N 3.331 123.283 119.914 0.063 0.000 3.167 64 V HA 0.705 4.824 4.120 -0.001 0.000 0.293 64 V C -1.914 174.235 176.094 0.093 0.000 1.379 64 V CA -0.322 62.034 62.300 0.094 0.000 1.019 64 V CB 2.815 34.704 31.823 0.111 0.000 1.115 64 V HN 0.909 nan 8.190 nan 0.000 0.442 65 D N 3.363 123.835 120.400 0.120 0.000 2.256 65 D HA 0.606 5.245 4.640 -0.001 0.000 0.246 65 D C -0.824 175.683 176.300 0.346 0.000 1.042 65 D CA -0.156 53.937 54.000 0.155 0.000 0.841 65 D CB 2.012 42.777 40.800 -0.060 0.000 1.223 65 D HN 0.582 nan 8.370 nan 0.000 0.470 66 K N 2.020 122.627 120.400 0.346 0.000 2.468 66 K HA 0.560 4.880 4.320 -0.001 0.000 0.252 66 K C -1.837 174.843 176.600 0.134 0.000 0.932 66 K CA -0.816 55.622 56.287 0.252 0.000 0.794 66 K CB 1.625 34.208 32.500 0.137 0.000 1.241 66 K HN 0.216 nan 8.250 nan 0.000 0.428 67 L N 2.937 124.100 121.223 -0.101 0.000 2.439 67 L HA 0.526 4.865 4.340 -0.001 0.000 0.270 67 L C -1.705 175.063 176.870 -0.170 0.000 0.972 67 L CA -0.086 54.600 54.840 -0.258 0.000 0.836 67 L CB 1.685 43.290 42.059 -0.757 0.000 1.255 67 L HN 0.728 nan 8.230 nan 0.000 0.404 68 S N 6.198 121.839 115.700 -0.099 0.000 2.647 68 S HA 0.803 5.272 4.470 -0.001 0.000 0.300 68 S C -1.167 173.397 174.600 -0.061 0.000 1.129 68 S CA -0.443 57.720 58.200 -0.062 0.000 1.029 68 S CB 0.960 64.145 63.200 -0.025 0.000 1.007 68 S HN 0.583 nan 8.310 nan 0.000 0.484 69 L N 3.586 124.772 121.223 -0.062 0.000 2.401 69 L HA 0.628 4.968 4.340 -0.001 0.000 0.266 69 L C -0.720 176.131 176.870 -0.032 0.000 0.991 69 L CA -0.850 53.954 54.840 -0.060 0.000 0.818 69 L CB 2.076 44.075 42.059 -0.100 0.000 1.321 69 L HN 0.565 nan 8.230 nan 0.000 0.413 70 C N 3.195 122.482 119.300 -0.022 0.000 2.370 70 C HA 0.705 5.165 4.460 -0.001 0.000 0.354 70 C C 0.100 175.088 174.990 -0.004 0.000 1.218 70 C CA -0.447 58.571 59.018 -0.001 0.000 2.154 70 C CB 0.571 28.313 27.740 0.004 0.000 2.391 70 C HN 0.515 nan 8.230 nan 0.000 0.540 71 I N 2.140 122.723 120.570 0.022 0.000 2.619 71 I HA 0.495 4.665 4.170 -0.001 0.000 0.292 71 I C 0.132 176.281 176.117 0.053 0.000 1.100 71 I CA -0.318 61.002 61.300 0.033 0.000 1.043 71 I CB 1.526 39.566 38.000 0.067 0.000 1.239 71 I HN 0.693 nan 8.210 nan 0.000 0.420 72 A N 7.785 130.633 122.820 0.047 0.000 2.362 72 A HA 0.662 4.982 4.320 -0.001 0.000 0.276 72 A C -2.457 175.169 177.584 0.069 0.000 1.153 72 A CA -1.220 50.847 52.037 0.048 0.000 0.813 72 A CB -0.240 18.781 19.000 0.035 0.000 1.081 72 A HN 0.394 nan 8.150 nan 0.000 0.507 73 P HA 0.239 nan 4.420 nan 0.000 0.281 73 P C 0.814 178.147 177.300 0.056 0.000 1.264 73 P CA -0.135 63.009 63.100 0.072 0.000 0.824 73 P CB 1.428 33.167 31.700 0.066 0.000 1.092 74 G N 1.120 109.954 108.800 0.055 0.000 2.534 74 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.217 74 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.217 74 G C 0.494 175.411 174.900 0.028 0.000 1.128 74 G CA 0.322 45.447 45.100 0.042 0.000 0.784 74 G HN 0.645 nan 8.290 nan 0.000 0.542 75 K N -1.338 119.078 120.400 0.027 0.000 2.480 75 K HA 0.766 5.086 4.320 -0.001 0.000 0.258 75 K C -0.634 175.977 176.600 0.018 0.000 0.990 75 K CA -0.872 55.425 56.287 0.016 0.000 0.857 75 K CB 1.604 34.107 32.500 0.005 0.000 1.384 75 K HN -0.043 nan 8.250 nan 0.000 0.446 76 A N 0.854 123.681 122.820 0.012 0.000 2.466 76 A HA 0.296 4.615 4.320 -0.001 0.000 0.238 76 A C -0.062 177.530 177.584 0.013 0.000 1.074 76 A CA -0.475 51.569 52.037 0.012 0.000 0.774 76 A CB -0.106 18.897 19.000 0.006 0.000 1.015 76 A HN 0.747 nan 8.150 nan 0.000 0.498 77 C N 1.432 120.741 119.300 0.015 0.000 2.466 77 C HA 0.536 4.996 4.460 -0.001 0.000 0.379 77 C C 1.327 176.321 174.990 0.007 0.000 1.251 77 C CA -0.262 58.767 59.018 0.017 0.000 2.263 77 C CB 0.325 28.077 27.740 0.020 0.000 2.511 77 C HN 0.958 nan 8.230 nan 0.000 0.573 78 S N 2.249 117.952 115.700 0.005 0.000 2.576 78 S HA 0.162 4.632 4.470 -0.001 0.000 0.276 78 S C -1.941 172.653 174.600 -0.010 0.000 1.339 78 S CA -0.625 57.572 58.200 -0.004 0.000 1.039 78 S CB 0.400 63.597 63.200 -0.006 0.000 0.902 78 S HN 0.588 nan 8.310 nan 0.000 0.516 79 P HA -0.089 nan 4.420 nan 0.000 0.216 79 P C 1.756 179.039 177.300 -0.028 0.000 1.154 79 P CA 1.791 64.880 63.100 -0.018 0.000 0.865 79 P CB -0.422 31.268 31.700 -0.017 0.000 0.789 80 G N -0.354 108.426 108.800 -0.034 0.000 2.418 80 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 80 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 80 G C 1.620 176.482 174.900 -0.064 0.000 1.158 80 G CA 0.991 46.060 45.100 -0.052 0.000 0.771 80 G HN 0.350 nan 8.290 nan 0.000 0.545 81 A N 0.767 123.562 122.820 -0.042 0.000 1.855 81 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 81 A C 2.702 180.269 177.584 -0.028 0.000 1.191 81 A CA 2.171 54.188 52.037 -0.034 0.000 0.613 81 A CB -0.705 18.296 19.000 0.002 0.000 0.829 81 A HN 0.293 nan 8.150 nan 0.000 0.442 82 S N -0.631 115.060 115.700 -0.016 0.000 2.400 82 S HA -0.185 4.284 4.470 -0.001 0.000 0.232 82 S C 1.920 176.507 174.600 -0.020 0.000 1.025 82 S CA 1.491 59.685 58.200 -0.009 0.000 0.993 82 S CB -0.249 62.948 63.200 -0.005 0.000 0.808 82 S HN 0.737 nan 8.310 nan 0.000 0.478 83 E N 1.073 121.251 120.200 -0.036 0.000 2.072 83 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 83 E C 2.043 178.608 176.600 -0.059 0.000 0.985 83 E CA 1.341 57.716 56.400 -0.042 0.000 0.801 83 E CB -0.145 29.526 29.700 -0.048 0.000 0.750 83 E HN 0.744 nan 8.360 nan 0.000 0.452 84 I N -1.383 119.125 120.570 -0.103 0.000 2.585 84 I HA -0.004 4.166 4.170 -0.001 0.000 0.254 84 I C 2.397 178.485 176.117 -0.049 0.000 1.129 84 I CA 1.289 62.493 61.300 -0.161 0.000 1.455 84 I CB -0.507 37.220 38.000 -0.455 0.000 1.111 84 I HN 0.010 nan 8.210 nan 0.000 0.433 85 T N -1.731 112.811 114.554 -0.021 0.000 3.067 85 T HA 0.266 4.616 4.350 -0.001 0.000 0.261 85 T C 1.743 176.462 174.700 0.031 0.000 1.110 85 T CA 0.593 62.716 62.100 0.039 0.000 1.113 85 T CB -0.240 68.653 68.868 0.043 0.000 0.917 85 T HN 0.766 nan 8.240 nan 0.000 0.499 86 G N 1.191 109.998 108.800 0.013 0.000 2.155 86 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 86 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 86 G C -0.108 174.801 174.900 0.014 0.000 0.983 86 G CA 0.516 45.623 45.100 0.011 0.000 0.676 86 G HN 0.666 nan 8.290 nan 0.000 0.528 87 L N 0.570 121.803 121.223 0.017 0.000 2.334 87 L HA 0.810 5.150 4.340 -0.001 0.000 0.273 87 L C 0.428 177.309 176.870 0.017 0.000 1.013 87 L CA -0.386 54.466 54.840 0.020 0.000 0.816 87 L CB 2.279 44.356 42.059 0.030 0.000 1.278 87 L HN 0.414 nan 8.230 nan 0.000 0.431 88 S N -0.214 115.496 115.700 0.017 0.000 2.564 88 S HA 0.321 4.790 4.470 -0.001 0.000 0.274 88 S C 0.196 174.807 174.600 0.018 0.000 1.124 88 S CA -0.923 57.286 58.200 0.015 0.000 0.869 88 S CB 2.268 65.474 63.200 0.009 0.000 1.105 88 S HN 0.704 nan 8.310 nan 0.000 0.472 89 K N 1.140 121.551 120.400 0.019 0.000 2.063 89 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 89 K C 2.102 178.712 176.600 0.016 0.000 1.048 89 K CA 1.728 58.027 56.287 0.021 0.000 0.928 89 K CB -0.809 31.703 32.500 0.020 0.000 0.713 89 K HN 0.758 nan 8.250 nan 0.000 0.442 90 A N 1.575 124.403 122.820 0.012 0.000 1.865 90 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 90 A C 1.965 179.555 177.584 0.010 0.000 1.191 90 A CA 1.804 53.847 52.037 0.010 0.000 0.623 90 A CB -0.574 18.431 19.000 0.007 0.000 0.826 90 A HN 0.383 nan 8.150 nan 0.000 0.444 91 E N 0.037 120.243 120.200 0.010 0.000 2.110 91 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 91 E C 2.052 178.658 176.600 0.010 0.000 0.988 91 E CA 0.910 57.315 56.400 0.009 0.000 0.804 91 E CB -0.485 29.220 29.700 0.008 0.000 0.745 91 E HN 0.682 nan 8.360 nan 0.000 0.458 92 L N 0.835 122.067 121.223 0.014 0.000 2.131 92 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 92 L C 2.306 179.184 176.870 0.013 0.000 1.092 92 L CA 1.191 56.039 54.840 0.015 0.000 0.759 92 L CB -0.298 41.774 42.059 0.022 0.000 0.903 92 L HN 0.107 nan 8.230 nan 0.000 0.435 93 E N -0.555 119.653 120.200 0.013 0.000 2.076 93 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 93 E C 2.317 178.922 176.600 0.008 0.000 0.979 93 E CA 0.917 57.324 56.400 0.012 0.000 0.807 93 E CB -0.061 29.646 29.700 0.012 0.000 0.761 93 E HN 0.224 nan 8.360 nan 0.000 0.454 94 V N 1.873 121.791 119.914 0.008 0.000 2.392 94 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 94 V C 1.971 178.068 176.094 0.005 0.000 1.059 94 V CA 1.564 63.868 62.300 0.006 0.000 1.051 94 V CB -0.314 31.512 31.823 0.005 0.000 0.658 94 V HN 0.272 nan 8.190 nan 0.000 0.455 95 Q N -0.302 119.501 119.800 0.005 0.000 2.365 95 Q HA 0.171 4.511 4.340 -0.001 0.000 0.203 95 Q C 1.662 177.664 176.000 0.003 0.000 0.929 95 Q CA 0.751 56.556 55.803 0.004 0.000 0.948 95 Q CB 0.035 28.775 28.738 0.004 0.000 1.043 95 Q HN 0.751 nan 8.270 nan 0.000 0.505 96 G N 2.333 111.135 108.800 0.004 0.000 2.283 96 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.280 96 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.280 96 G C -0.035 174.866 174.900 0.002 0.000 1.029 96 G CA 0.068 45.170 45.100 0.003 0.000 0.840 96 G HN 0.087 nan 8.290 nan 0.000 0.505 97 R N -0.005 120.498 120.500 0.003 0.000 2.594 97 R HA 0.309 4.649 4.340 -0.001 0.000 0.272 97 R C 0.993 177.295 176.300 0.004 0.000 1.074 97 R CA 0.038 56.138 56.100 0.001 0.000 1.105 97 R CB 0.372 30.676 30.300 0.006 0.000 1.008 97 R HN 0.671 nan 8.270 nan 0.000 0.472 98 Q N 1.862 121.659 119.800 -0.005 0.000 2.221 98 Q HA 0.333 4.673 4.340 -0.001 0.000 0.242 98 Q C 0.219 176.226 176.000 0.012 0.000 0.940 98 Q CA -0.866 54.936 55.803 -0.001 0.000 0.896 98 Q CB 1.250 29.979 28.738 -0.015 0.000 1.226 98 Q HN 0.136 nan 8.270 nan 0.000 0.463 99 R N 0.392 120.911 120.500 0.033 0.000 2.726 99 R HA 0.144 4.483 4.340 -0.001 0.000 0.272 99 R C -0.265 176.089 176.300 0.090 0.000 1.097 99 R CA -0.235 55.911 56.100 0.077 0.000 1.198 99 R CB 0.102 30.452 30.300 0.084 0.000 1.114 99 R HN 0.563 nan 8.270 nan 0.000 0.550 100 F N 2.422 122.380 119.950 0.012 0.000 2.533 100 F HA -0.055 4.472 4.527 -0.000 0.000 0.378 100 F C 0.336 176.139 175.800 0.006 0.000 1.070 100 F CA 0.405 58.410 58.000 0.008 0.000 1.172 100 F CB 0.143 39.149 39.000 0.011 0.000 1.085 100 F HN 0.491 nan 8.300 nan 0.000 0.552 101 D N 2.612 123.032 120.400 0.033 0.000 2.758 101 D HA 0.184 4.824 4.640 -0.001 0.000 0.279 101 D C 0.204 176.524 176.300 0.034 0.000 1.111 101 D CA -0.577 53.464 54.000 0.068 0.000 1.109 101 D CB 0.359 41.170 40.800 0.019 0.000 1.428 101 D HN 0.281 nan 8.370 nan 0.000 0.586 102 D N -0.672 119.750 120.400 0.037 0.000 2.178 102 D HA -0.163 4.477 4.640 -0.001 0.000 0.202 102 D C 1.337 177.631 176.300 -0.010 0.000 0.974 102 D CA 0.756 54.772 54.000 0.026 0.000 0.841 102 D CB -0.034 40.782 40.800 0.026 0.000 0.953 102 D HN 0.516 nan 8.370 nan 0.000 0.478 103 N N 0.812 119.495 118.700 -0.028 0.000 2.120 103 N HA -0.158 4.582 4.740 -0.001 0.000 0.188 103 N C 2.074 177.537 175.510 -0.079 0.000 1.024 103 N CA 0.495 53.520 53.050 -0.042 0.000 0.852 103 N CB -0.006 38.456 38.487 -0.041 0.000 1.003 103 N HN 0.028 nan 8.380 nan 0.000 0.424 104 L N 1.641 122.780 121.223 -0.141 0.000 2.012 104 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 104 L C 2.406 179.166 176.870 -0.185 0.000 1.073 104 L CA 2.030 56.723 54.840 -0.246 0.000 0.748 104 L CB -1.110 40.636 42.059 -0.521 0.000 0.891 104 L HN 0.214 nan 8.230 nan 0.000 0.431 105 A N -0.562 122.193 122.820 -0.108 0.000 1.902 105 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 105 A C 2.173 179.747 177.584 -0.016 0.000 1.181 105 A CA 2.045 54.070 52.037 -0.021 0.000 0.623 105 A CB -0.869 18.161 19.000 0.049 0.000 0.818 105 A HN 0.436 nan 8.150 nan 0.000 0.443 106 I N -0.311 120.248 120.570 -0.017 0.000 2.286 106 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 106 I C 2.357 178.473 176.117 -0.001 0.000 1.115 106 I CA 0.906 62.203 61.300 -0.005 0.000 1.392 106 I CB -0.486 37.511 38.000 -0.005 0.000 1.065 106 I HN 0.444 nan 8.210 nan 0.000 0.418 107 L N -0.445 120.765 121.223 -0.022 0.000 1.994 107 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 107 L C 2.464 179.349 176.870 0.025 0.000 1.071 107 L CA 1.549 56.383 54.840 -0.009 0.000 0.745 107 L CB -0.243 41.782 42.059 -0.057 0.000 0.892 107 L HN 0.159 nan 8.230 nan 0.000 0.431 108 L N -0.426 120.787 121.223 -0.017 0.000 2.042 108 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 108 L C 2.857 179.776 176.870 0.082 0.000 1.076 108 L CA 1.587 56.435 54.840 0.014 0.000 0.749 108 L CB -0.682 41.358 42.059 -0.031 0.000 0.893 108 L HN 0.341 nan 8.230 nan 0.000 0.432 109 R N 0.215 120.740 120.500 0.042 0.000 2.083 109 R HA -0.212 4.127 4.340 -0.001 0.000 0.237 109 R C 2.300 178.631 176.300 0.053 0.000 1.137 109 R CA 1.712 57.833 56.100 0.035 0.000 0.951 109 R CB -0.258 30.052 30.300 0.017 0.000 0.851 109 R HN 0.377 nan 8.270 nan 0.000 0.434 110 A N -0.009 122.849 122.820 0.063 0.000 1.930 110 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 110 A C 1.939 179.575 177.584 0.086 0.000 1.175 110 A CA 0.990 53.062 52.037 0.058 0.000 0.627 110 A CB -0.648 18.383 19.000 0.052 0.000 0.815 110 A HN 0.513 nan 8.150 nan 0.000 0.443 111 F N 0.531 120.471 119.950 -0.016 0.000 2.102 111 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 111 F C 1.876 177.672 175.800 -0.007 0.000 1.105 111 F CA 1.709 59.703 58.000 -0.009 0.000 1.239 111 F CB -0.229 38.764 39.000 -0.012 0.000 0.991 111 F HN 0.135 nan 8.300 nan 0.000 0.474 112 L N -0.078 121.236 121.223 0.151 0.000 2.083 112 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 112 L C 2.474 179.320 176.870 -0.039 0.000 1.083 112 L CA 1.379 56.244 54.840 0.042 0.000 0.752 112 L CB -0.765 41.327 42.059 0.055 0.000 0.899 112 L HN 0.193 nan 8.230 nan 0.000 0.433 113 Q N 0.401 120.186 119.800 -0.025 0.000 2.181 113 Q HA -0.179 4.160 4.340 -0.001 0.000 0.205 113 Q C 2.135 178.099 176.000 -0.059 0.000 0.980 113 Q CA 1.533 57.318 55.803 -0.030 0.000 0.862 113 Q CB -0.072 28.658 28.738 -0.014 0.000 0.905 113 Q HN 0.292 nan 8.270 nan 0.000 0.429 114 R N -0.146 120.286 120.500 -0.114 0.000 2.280 114 R HA -0.003 4.336 4.340 -0.001 0.000 0.207 114 R C -0.036 176.184 176.300 -0.133 0.000 1.043 114 R CA 0.364 56.380 56.100 -0.139 0.000 1.006 114 R CB 0.187 30.357 30.300 -0.218 0.000 0.885 114 R HN 0.305 nan 8.270 nan 0.000 0.467 115 Q N 1.391 121.114 119.800 -0.129 0.000 2.257 115 Q HA 0.293 4.632 4.340 -0.001 0.000 0.255 115 Q C -2.265 173.734 176.000 -0.002 0.000 0.920 115 Q CA -2.702 53.060 55.803 -0.069 0.000 0.927 115 Q CB 1.050 29.742 28.738 -0.076 0.000 1.229 115 Q HN 0.041 nan 8.270 nan 0.000 0.433 116 P HA 0.060 nan 4.420 nan 0.000 0.271 116 P C -0.579 176.756 177.300 0.059 0.000 1.216 116 P CA -0.168 62.975 63.100 0.072 0.000 0.771 116 P CB 0.831 32.622 31.700 0.151 0.000 0.864 117 Q N 3.654 123.487 119.800 0.055 0.000 2.260 117 Q HA 0.386 4.725 4.340 -0.001 0.000 0.238 117 Q C -1.827 174.212 176.000 0.065 0.000 0.948 117 Q CA -1.372 54.471 55.803 0.067 0.000 0.895 117 Q CB 0.084 28.867 28.738 0.074 0.000 1.218 117 Q HN 0.421 nan 8.270 nan 0.000 0.470 118 P HA 0.227 nan 4.420 nan 0.000 0.279 118 P C -1.003 176.370 177.300 0.121 0.000 1.252 118 P CA -0.395 62.794 63.100 0.148 0.000 0.811 118 P CB 0.936 32.732 31.700 0.160 0.000 1.035 119 C N 1.102 120.505 119.300 0.170 0.000 2.411 119 C HA 0.536 4.995 4.460 -0.001 0.000 0.330 119 C C 0.438 175.519 174.990 0.152 0.000 1.224 119 C CA -0.348 58.731 59.018 0.102 0.000 1.770 119 C CB 0.866 28.634 27.740 0.047 0.000 2.297 119 C HN 0.677 nan 8.230 nan 0.000 0.507 120 C N 4.780 124.123 119.300 0.073 0.000 2.364 120 C HA 0.636 5.095 4.460 -0.001 0.000 0.324 120 C C -0.347 174.643 174.990 0.001 0.000 1.234 120 C CA -0.518 58.547 59.018 0.078 0.000 1.417 120 C CB -0.765 27.020 27.740 0.075 0.000 2.101 120 C HN 0.902 nan 8.230 nan 0.000 0.466 121 L N 5.896 127.115 121.223 -0.007 0.000 2.397 121 L HA 0.545 4.884 4.340 -0.001 0.000 0.271 121 L C -0.245 176.721 176.870 0.158 0.000 1.148 121 L CA -0.155 54.700 54.840 0.025 0.000 0.825 121 L CB 1.024 43.068 42.059 -0.025 0.000 1.117 121 L HN 0.394 nan 8.230 nan 0.000 0.456 122 V N 2.468 122.477 119.914 0.158 0.000 2.443 122 V HA 0.762 4.881 4.120 -0.001 0.000 0.293 122 V C -0.139 176.171 176.094 0.360 0.000 1.021 122 V CA -0.479 61.974 62.300 0.255 0.000 0.848 122 V CB 1.438 33.268 31.823 0.013 0.000 0.998 122 V HN 0.863 nan 8.190 nan 0.000 0.424 123 A N 2.801 125.838 122.820 0.360 0.000 2.422 123 A HA 0.621 4.941 4.320 -0.001 0.000 0.302 123 A C -0.790 176.857 177.584 0.104 0.000 1.041 123 A CA -0.589 51.554 52.037 0.177 0.000 0.708 123 A CB 1.171 20.142 19.000 -0.047 0.000 1.257 123 A HN 0.894 nan 8.150 nan 0.000 0.414 124 H N 2.516 121.619 119.070 0.056 0.000 3.015 124 H HA 0.105 4.660 4.556 -0.001 0.000 0.268 124 H C 0.607 175.931 175.328 -0.007 0.000 1.113 124 H CA 1.516 57.586 56.048 0.037 0.000 1.479 124 H CB 0.298 30.091 29.762 0.051 0.000 1.493 124 H HN 0.981 nan 8.280 nan 0.000 0.486 125 N N 2.570 121.138 118.700 -0.220 0.000 2.937 125 N HA -0.143 4.597 4.740 -0.001 0.000 0.248 125 N C 1.319 176.732 175.510 -0.162 0.000 1.069 125 N CA 0.922 53.880 53.050 -0.153 0.000 0.822 125 N CB -1.288 37.154 38.487 -0.076 0.000 1.122 125 N HN 0.763 nan 8.380 nan 0.000 0.554 126 G N -0.116 108.471 108.800 -0.355 0.000 2.422 126 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 126 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 126 G C 1.110 175.540 174.900 -0.784 0.000 1.146 126 G CA 1.175 45.703 45.100 -0.954 0.000 0.769 126 G HN 0.504 nan 8.290 nan 0.000 0.547 127 D N 0.249 120.497 120.400 -0.254 0.000 2.182 127 D HA -0.042 4.597 4.640 -0.001 0.000 0.201 127 D C 2.621 178.947 176.300 0.043 0.000 0.986 127 D CA 0.722 54.773 54.000 0.084 0.000 0.847 127 D CB -0.064 40.818 40.800 0.138 0.000 0.942 127 D HN 0.313 nan 8.370 nan 0.000 0.467 128 R N -1.806 118.698 120.500 0.007 0.000 2.206 128 R HA 0.045 4.384 4.340 -0.001 0.000 0.198 128 R C 1.394 177.763 176.300 0.116 0.000 0.986 128 R CA 0.256 56.389 56.100 0.055 0.000 1.029 128 R CB 0.391 30.722 30.300 0.052 0.000 0.966 128 R HN 0.202 nan 8.270 nan 0.000 0.487 129 Y N 0.790 121.046 120.300 -0.073 0.000 2.972 129 Y HA 0.085 4.635 4.550 -0.001 0.000 0.211 129 Y C 1.161 177.042 175.900 -0.032 0.000 0.969 129 Y CA 0.787 58.863 58.100 -0.039 0.000 1.574 129 Y CB -0.061 38.381 38.460 -0.031 0.000 1.364 129 Y HN -0.158 nan 8.280 nan 0.000 0.467 130 D N 0.487 120.843 120.400 -0.074 0.000 2.106 130 D HA -0.233 4.407 4.640 -0.001 0.000 0.191 130 D C 2.143 178.497 176.300 0.090 0.000 0.997 130 D CA 2.457 56.403 54.000 -0.091 0.000 0.834 130 D CB -0.661 40.103 40.800 -0.060 0.000 0.956 130 D HN 0.409 nan 8.370 nan 0.000 0.448 131 F N 0.370 120.396 119.950 0.127 0.000 2.075 131 F HA -0.071 4.455 4.527 -0.001 0.000 0.297 131 F C -0.427 175.359 175.800 -0.024 0.000 1.113 131 F CA 0.292 58.404 58.000 0.185 0.000 1.218 131 F CB -1.476 37.587 39.000 0.106 0.000 0.984 131 F HN 0.020 nan 8.300 nan 0.000 0.472 132 P HA -0.183 nan 4.420 nan 0.000 0.216 132 P C 1.723 178.956 177.300 -0.111 0.000 1.153 132 P CA 1.058 64.126 63.100 -0.053 0.000 0.848 132 P CB -0.035 31.641 31.700 -0.040 0.000 0.787 133 L N -0.817 120.315 121.223 -0.151 0.000 2.046 133 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 133 L C 2.149 178.921 176.870 -0.163 0.000 1.077 133 L CA 1.709 56.414 54.840 -0.226 0.000 0.747 133 L CB -1.507 40.324 42.059 -0.380 0.000 0.896 133 L HN -0.089 nan 8.230 nan 0.000 0.432 134 L N -0.960 120.264 121.223 0.000 0.000 2.046 134 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 134 L C 2.613 179.537 176.870 0.090 0.000 1.077 134 L CA 1.682 56.577 54.840 0.092 0.000 0.747 134 L CB -0.207 42.042 42.059 0.317 0.000 0.896 134 L HN 0.447 nan 8.230 nan 0.000 0.432 135 Q N -0.617 119.267 119.800 0.140 0.000 2.096 135 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 135 Q C 1.935 177.865 176.000 -0.117 0.000 0.982 135 Q CA 2.649 58.473 55.803 0.035 0.000 0.850 135 Q CB -0.211 28.437 28.738 -0.150 0.000 0.901 135 Q HN 0.377 nan 8.270 nan 0.000 0.422 136 T N 0.850 115.260 114.554 -0.240 0.000 2.708 136 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 136 T C 1.414 175.891 174.700 -0.371 0.000 1.037 136 T CA 1.359 63.226 62.100 -0.389 0.000 1.146 136 T CB -0.207 68.233 68.868 -0.714 0.000 0.865 136 T HN 0.331 nan 8.240 nan 0.000 0.435 137 E N 1.046 120.980 120.200 -0.444 0.000 2.058 137 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 137 E C 2.330 178.634 176.600 -0.493 0.000 0.997 137 E CA 0.935 56.923 56.400 -0.687 0.000 0.801 137 E CB -0.430 28.448 29.700 -1.369 0.000 0.746 137 E HN 0.467 nan 8.360 nan 0.000 0.450 138 L N 0.401 121.466 121.223 -0.264 0.000 2.109 138 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 138 L C 2.585 179.442 176.870 -0.020 0.000 1.086 138 L CA 0.894 55.724 54.840 -0.018 0.000 0.760 138 L CB -0.504 41.600 42.059 0.075 0.000 0.910 138 L HN 0.045 nan 8.230 nan 0.000 0.437 139 A N 1.241 124.022 122.820 -0.066 0.000 1.940 139 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 139 A C 2.243 179.800 177.584 -0.046 0.000 1.176 139 A CA 1.847 53.851 52.037 -0.055 0.000 0.631 139 A CB -0.600 18.347 19.000 -0.089 0.000 0.814 139 A HN 0.571 nan 8.150 nan 0.000 0.446 140 R N -0.579 119.882 120.500 -0.065 0.000 2.325 140 R HA 0.353 4.692 4.340 -0.001 0.000 0.214 140 R C -0.210 176.093 176.300 0.005 0.000 0.961 140 R CA -0.127 55.954 56.100 -0.032 0.000 1.086 140 R CB -0.522 29.753 30.300 -0.041 0.000 1.037 140 R HN 0.397 nan 8.270 nan 0.000 0.493 141 L N -0.037 121.199 121.223 0.023 0.000 2.375 141 L HA 0.241 4.580 4.340 -0.001 0.000 0.268 141 L C 1.457 178.350 176.870 0.038 0.000 1.058 141 L CA -0.547 54.326 54.840 0.055 0.000 0.803 141 L CB 1.669 43.790 42.059 0.104 0.000 1.212 141 L HN 0.095 nan 8.230 nan 0.000 0.451 142 S N -0.131 115.592 115.700 0.038 0.000 2.387 142 S HA -0.057 4.413 4.470 -0.001 0.000 0.226 142 S C 0.848 175.463 174.600 0.026 0.000 1.026 142 S CA 0.650 58.866 58.200 0.026 0.000 0.972 142 S CB -0.010 63.205 63.200 0.024 0.000 0.814 142 S HN 0.724 nan 8.310 nan 0.000 0.477 143 T N 5.040 119.614 114.554 0.033 0.000 2.888 143 T HA 0.263 4.612 4.350 -0.001 0.000 0.301 143 T C -2.367 172.351 174.700 0.030 0.000 1.001 143 T CA -0.857 61.261 62.100 0.030 0.000 1.147 143 T CB 1.030 69.919 68.868 0.035 0.000 0.931 143 T HN 0.415 nan 8.240 nan 0.000 0.541 144 P HA 0.108 nan 4.420 nan 0.000 0.272 144 P C -0.059 177.255 177.300 0.024 0.000 1.223 144 P CA -0.455 62.656 63.100 0.018 0.000 0.784 144 P CB 0.562 32.268 31.700 0.010 0.000 0.923 145 S N 2.455 118.171 115.700 0.028 0.000 2.544 145 S HA 0.062 4.532 4.470 -0.001 0.000 0.290 145 S C -1.108 173.501 174.600 0.014 0.000 1.276 145 S CA -0.905 57.317 58.200 0.037 0.000 1.075 145 S CB -0.465 62.771 63.200 0.060 0.000 0.849 145 S HN 0.349 nan 8.310 nan 0.000 0.494 146 P HA 0.151 nan 4.420 nan 0.000 0.257 146 P C 0.449 177.713 177.300 -0.059 0.000 1.281 146 P CA 0.277 63.366 63.100 -0.019 0.000 0.826 146 P CB 0.095 31.791 31.700 -0.008 0.000 1.237 147 L N -0.638 120.538 121.223 -0.080 0.000 2.728 147 L HA 0.206 4.545 4.340 -0.001 0.000 0.238 147 L C 1.247 178.068 176.870 -0.080 0.000 1.143 147 L CA -0.007 54.732 54.840 -0.168 0.000 0.937 147 L CB -0.115 41.677 42.059 -0.445 0.000 1.225 147 L HN -0.218 nan 8.230 nan 0.000 0.507 148 D N 0.886 121.264 120.400 -0.037 0.000 2.350 148 D HA -0.081 4.559 4.640 -0.001 0.000 0.216 148 D C 1.816 178.032 176.300 -0.140 0.000 0.968 148 D CA 0.962 54.934 54.000 -0.047 0.000 0.894 148 D CB 0.278 41.060 40.800 -0.030 0.000 0.909 148 D HN 0.342 nan 8.370 nan 0.000 0.520 149 G N -0.767 107.928 108.800 -0.174 0.000 3.324 149 G HA2 0.063 4.023 3.960 -0.001 0.000 0.251 149 G HA3 0.063 4.023 3.960 -0.001 0.000 0.251 149 G C 0.416 175.068 174.900 -0.415 0.000 1.072 149 G CA -0.141 44.812 45.100 -0.245 0.000 0.787 149 G HN 0.065 nan 8.290 nan 0.000 0.537 150 T N 0.999 115.310 114.554 -0.405 0.000 2.902 150 T HA 0.616 4.965 4.350 -0.001 0.000 0.283 150 T C -0.726 173.621 174.700 -0.588 0.000 1.009 150 T CA -0.199 61.658 62.100 -0.405 0.000 1.051 150 T CB 1.543 70.258 68.868 -0.255 0.000 0.999 150 T HN 0.027 nan 8.240 nan 0.000 0.474 151 F N 0.908 120.790 119.950 -0.113 0.000 2.461 151 F HA 0.728 5.254 4.527 -0.002 0.000 0.332 151 F C 0.779 176.496 175.800 -0.139 0.000 1.073 151 F CA -0.684 57.233 58.000 -0.139 0.000 1.017 151 F CB 1.097 39.989 39.000 -0.179 0.000 1.301 151 F HN 0.752 nan 8.300 nan 0.000 0.492 152 C N -0.167 119.161 119.300 0.048 0.000 3.285 152 C HA 0.931 5.390 4.460 -0.001 0.000 0.325 152 C C -0.933 174.115 174.990 0.098 0.000 1.304 152 C CA -1.122 57.823 59.018 -0.120 0.000 1.319 152 C CB 0.947 28.236 27.740 -0.752 0.000 1.640 152 C HN 1.055 nan 8.230 nan 0.000 0.477 153 V N -1.655 118.450 119.914 0.318 0.000 3.147 153 V HA 0.665 4.785 4.120 -0.001 0.000 0.299 153 V C -1.552 174.900 176.094 0.597 0.000 1.302 153 V CA -0.142 62.443 62.300 0.474 0.000 1.015 153 V CB 1.838 33.956 31.823 0.490 0.000 1.086 153 V HN 1.116 nan 8.190 nan 0.000 0.437 154 D N 1.866 122.553 120.400 0.478 0.000 2.232 154 D HA 0.373 5.013 4.640 -0.001 0.000 0.242 154 D C 1.264 177.646 176.300 0.138 0.000 1.093 154 D CA 0.478 54.628 54.000 0.250 0.000 0.845 154 D CB 2.291 43.173 40.800 0.136 0.000 1.124 154 D HN 0.903 nan 8.370 nan 0.000 0.467 155 S N 3.208 118.972 115.700 0.105 0.000 2.515 155 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 155 S C 2.057 176.628 174.600 -0.049 0.000 0.987 155 S CA 0.117 58.366 58.200 0.081 0.000 0.936 155 S CB -0.119 63.272 63.200 0.319 0.000 0.766 155 S HN 0.600 nan 8.310 nan 0.000 0.528 156 I N 1.963 122.395 120.570 -0.230 0.000 2.202 156 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 156 I C 3.047 179.021 176.117 -0.238 0.000 1.091 156 I CA 1.197 62.328 61.300 -0.282 0.000 1.368 156 I CB -0.682 37.095 38.000 -0.373 0.000 1.058 156 I HN 0.416 nan 8.210 nan 0.000 0.410 157 A N 0.801 123.487 122.820 -0.225 0.000 1.902 157 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 157 A C 2.542 179.784 177.584 -0.569 0.000 1.181 157 A CA 1.858 53.762 52.037 -0.223 0.000 0.623 157 A CB -0.831 18.213 19.000 0.074 0.000 0.818 157 A HN 0.438 nan 8.150 nan 0.000 0.443 158 A N -0.330 121.835 122.820 -1.092 0.000 1.865 158 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 158 A C 2.056 179.241 177.584 -0.665 0.000 1.191 158 A CA 1.692 52.739 52.037 -1.651 0.000 0.623 158 A CB -0.587 17.658 19.000 -1.258 0.000 0.826 158 A HN 0.391 nan 8.150 nan 0.000 0.444 159 L N -0.430 120.641 121.223 -0.254 0.000 2.131 159 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 159 L C 2.332 179.275 176.870 0.120 0.000 1.092 159 L CA 1.862 56.728 54.840 0.043 0.000 0.759 159 L CB -1.126 41.051 42.059 0.196 0.000 0.903 159 L HN 0.480 nan 8.230 nan 0.000 0.435 160 K N -0.440 119.907 120.400 -0.089 0.000 2.057 160 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 160 K C 2.162 178.730 176.600 -0.054 0.000 1.049 160 K CA 1.358 57.511 56.287 -0.223 0.000 0.931 160 K CB -0.042 32.127 32.500 -0.551 0.000 0.714 160 K HN 0.259 nan 8.250 nan 0.000 0.440 161 A N 1.465 124.216 122.820 -0.115 0.000 1.877 161 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 161 A C 2.116 179.731 177.584 0.053 0.000 1.186 161 A CA 1.220 53.248 52.037 -0.015 0.000 0.620 161 A CB -0.669 18.313 19.000 -0.030 0.000 0.822 161 A HN 0.147 nan 8.150 nan 0.000 0.443 162 L N -0.737 120.510 121.223 0.040 0.000 2.046 162 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 162 L C 2.543 179.570 176.870 0.262 0.000 1.077 162 L CA 1.671 56.599 54.840 0.147 0.000 0.747 162 L CB -0.688 41.506 42.059 0.225 0.000 0.896 162 L HN 0.492 nan 8.230 nan 0.000 0.432 163 E N -0.118 120.281 120.200 0.332 0.000 2.268 163 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 163 E C 2.163 178.895 176.600 0.220 0.000 0.995 163 E CA 0.823 57.425 56.400 0.338 0.000 0.836 163 E CB 0.002 29.870 29.700 0.280 0.000 0.763 163 E HN 0.586 nan 8.360 nan 0.000 0.491 164 Q N 0.893 120.791 119.800 0.164 0.000 2.096 164 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 164 Q C 0.871 176.935 176.000 0.106 0.000 0.982 164 Q CA 1.296 57.170 55.803 0.118 0.000 0.850 164 Q CB -0.266 28.527 28.738 0.092 0.000 0.901 164 Q HN 0.044 nan 8.270 nan 0.000 0.422 165 A N 1.705 124.588 122.820 0.106 0.000 2.655 165 A HA 0.396 4.716 4.320 -0.001 0.000 0.297 165 A C 0.026 177.661 177.584 0.086 0.000 1.461 165 A CA 0.566 52.648 52.037 0.075 0.000 1.146 165 A CB -0.632 18.395 19.000 0.045 0.000 1.108 165 A HN 0.590 nan 8.150 nan 0.000 0.550 176 S N 0.497 116.154 115.700 -0.071 0.000 2.489 176 S HA 0.582 5.051 4.470 -0.001 0.000 0.277 176 S C -0.328 174.179 174.600 -0.155 0.000 1.230 176 S CA -0.324 57.858 58.200 -0.031 0.000 1.053 176 S CB 0.064 63.236 63.200 -0.047 0.000 0.955 176 S HN 0.365 nan 8.310 nan 0.000 0.488 177 Y N 3.399 123.709 120.300 0.017 0.000 2.801 177 Y HA 0.247 4.797 4.550 -0.001 0.000 0.318 177 Y C 1.252 177.253 175.900 0.168 0.000 1.073 177 Y CA -0.469 57.665 58.100 0.057 0.000 1.360 177 Y CB -0.113 38.364 38.460 0.028 0.000 1.220 177 Y HN 0.719 nan 8.280 nan 0.000 0.536 178 S N -1.157 114.645 115.700 0.170 0.000 2.603 178 S HA 0.089 4.558 4.470 -0.001 0.000 0.268 178 S C 1.267 175.912 174.600 0.074 0.000 1.317 178 S CA -0.704 57.605 58.200 0.182 0.000 1.012 178 S CB 1.249 64.492 63.200 0.071 0.000 0.926 178 S HN 0.419 nan 8.310 nan 0.000 0.539 179 L N 2.818 124.001 121.223 -0.067 0.000 1.997 179 L HA 0.030 4.369 4.340 -0.001 0.000 0.216 179 L C 2.455 179.209 176.870 -0.193 0.000 1.074 179 L CA 2.682 57.289 54.840 -0.388 0.000 0.763 179 L CB -1.473 40.390 42.059 -0.327 0.000 0.890 179 L HN 0.992 nan 8.230 nan 0.000 0.434 180 G N -2.084 106.635 108.800 -0.136 0.000 2.418 180 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 180 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 180 G C 1.596 176.470 174.900 -0.044 0.000 1.158 180 G CA 0.907 45.949 45.100 -0.096 0.000 0.771 180 G HN 0.488 nan 8.290 nan 0.000 0.545 181 S N 0.476 116.136 115.700 -0.067 0.000 2.356 181 S HA -0.063 4.407 4.470 -0.001 0.000 0.223 181 S C 2.287 176.797 174.600 -0.150 0.000 1.032 181 S CA 1.019 59.159 58.200 -0.100 0.000 1.005 181 S CB -0.230 62.903 63.200 -0.112 0.000 0.867 181 S HN 0.395 nan 8.310 nan 0.000 0.449 182 I N -0.091 120.378 120.570 -0.168 0.000 2.179 182 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 182 I C 2.243 178.233 176.117 -0.212 0.000 1.088 182 I CA 1.527 62.682 61.300 -0.242 0.000 1.357 182 I CB -0.473 37.413 38.000 -0.189 0.000 1.051 182 I HN 0.274 nan 8.210 nan 0.000 0.409 183 Y N 1.881 122.059 120.300 -0.203 0.000 2.081 183 Y HA -0.348 4.201 4.550 -0.001 0.000 0.280 183 Y C 2.793 178.656 175.900 -0.061 0.000 1.163 183 Y CA 2.519 60.568 58.100 -0.086 0.000 1.135 183 Y CB -0.532 37.914 38.460 -0.023 0.000 0.970 183 Y HN 0.084 nan 8.280 nan 0.000 0.498 184 T N 0.531 115.152 114.554 0.112 0.000 2.708 184 T HA -0.226 4.124 4.350 -0.001 0.000 0.266 184 T C 1.945 176.599 174.700 -0.076 0.000 1.037 184 T CA 1.637 63.763 62.100 0.043 0.000 1.146 184 T CB -0.378 68.496 68.868 0.010 0.000 0.865 184 T HN 0.328 nan 8.240 nan 0.000 0.435 185 R N 0.621 121.018 120.500 -0.171 0.000 2.103 185 R HA -0.066 4.273 4.340 -0.001 0.000 0.242 185 R C 2.291 178.478 176.300 -0.189 0.000 1.142 185 R CA 1.351 57.329 56.100 -0.204 0.000 0.960 185 R CB -0.397 29.739 30.300 -0.273 0.000 0.858 185 R HN 0.387 nan 8.270 nan 0.000 0.439 186 L N -1.222 119.710 121.223 -0.484 0.000 2.131 186 L HA -0.086 4.254 4.340 -0.001 0.000 0.206 186 L C 1.250 177.672 176.870 -0.747 0.000 1.087 186 L CA 1.078 55.403 54.840 -0.857 0.000 0.767 186 L CB -0.090 41.003 42.059 -1.611 0.000 0.917 186 L HN 0.265 nan 8.230 nan 0.000 0.441 187 Y N -3.694 116.484 120.300 -0.204 0.000 2.500 187 Y HA 0.091 4.640 4.550 -0.001 0.000 0.246 187 Y C -0.177 175.754 175.900 0.052 0.000 1.146 187 Y CA -1.045 56.941 58.100 -0.190 0.000 1.230 187 Y CB 0.395 38.578 38.460 -0.462 0.000 1.214 187 Y HN 0.001 nan 8.280 nan 0.000 0.526 188 W N 1.817 123.060 121.300 -0.094 0.000 6.351 188 W HA -0.238 4.422 4.660 -0.001 0.000 0.403 188 W C -0.043 176.470 176.519 -0.009 0.000 1.540 188 W CA 0.259 57.568 57.345 -0.061 0.000 1.055 188 W CB -2.105 27.307 29.460 -0.080 0.000 2.721 188 W HN 0.234 nan 8.180 nan 0.000 1.542 189 Q N -0.113 119.822 119.800 0.225 0.000 2.435 189 Q HA 0.805 5.144 4.340 -0.001 0.000 0.282 189 Q C -0.558 175.619 176.000 0.296 0.000 1.020 189 Q CA -0.214 55.719 55.803 0.216 0.000 0.820 189 Q CB 1.902 30.758 28.738 0.198 0.000 1.436 189 Q HN 0.160 nan 8.270 nan 0.000 0.395 190 A N 3.100 126.046 122.820 0.209 0.000 2.327 190 A HA 0.731 5.050 4.320 -0.001 0.000 0.283 190 A C -2.276 175.346 177.584 0.063 0.000 1.127 190 A CA -1.324 50.792 52.037 0.132 0.000 0.810 190 A CB 0.007 19.031 19.000 0.040 0.000 1.066 190 A HN 0.588 nan 8.150 nan 0.000 0.492 191 P HA 0.068 nan 4.420 nan 0.000 0.268 191 P C 0.877 177.997 177.300 -0.300 0.000 1.204 191 P CA 0.113 62.827 63.100 -0.643 0.000 0.768 191 P CB 0.502 31.763 31.700 -0.732 0.000 0.842 192 T N 1.869 116.269 114.554 -0.257 0.000 2.567 192 T HA -0.240 4.109 4.350 -0.001 0.000 0.261 192 T C 0.337 174.970 174.700 -0.113 0.000 1.123 192 T CA 2.414 64.434 62.100 -0.134 0.000 1.166 192 T CB -0.893 67.907 68.868 -0.113 0.000 0.860 192 T HN 0.787 nan 8.240 nan 0.000 0.436 193 D N -0.067 120.251 120.400 -0.135 0.000 2.362 193 D HA 0.376 5.016 4.640 -0.001 0.000 0.232 193 D C -0.506 175.721 176.300 -0.122 0.000 1.329 193 D CA -0.515 53.426 54.000 -0.098 0.000 0.944 193 D CB 0.369 41.135 40.800 -0.057 0.000 1.471 193 D HN 0.301 nan 8.370 nan 0.000 0.533 194 S N 0.946 116.545 115.700 -0.168 0.000 2.589 194 S HA 0.225 4.695 4.470 -0.001 0.000 0.265 194 S C 0.624 175.117 174.600 -0.177 0.000 1.342 194 S CA -0.279 57.751 58.200 -0.283 0.000 1.005 194 S CB 0.211 63.131 63.200 -0.466 0.000 0.909 194 S HN 0.642 nan 8.310 nan 0.000 0.555 195 H N -1.413 117.631 119.070 -0.043 0.000 2.969 195 H HA -0.127 4.429 4.556 -0.001 0.000 0.269 195 H C 0.233 175.555 175.328 -0.010 0.000 1.230 195 H CA 1.190 57.225 56.048 -0.023 0.000 1.123 195 H CB -2.688 27.059 29.762 -0.025 0.000 1.289 195 H HN 1.063 nan 8.280 nan 0.000 0.364 196 T N -3.959 110.621 114.554 0.044 0.000 2.861 196 T HA 0.791 5.140 4.350 -0.001 0.000 0.287 196 T C 1.309 176.023 174.700 0.024 0.000 1.003 196 T CA -0.201 61.921 62.100 0.036 0.000 0.977 196 T CB 2.538 71.413 68.868 0.012 0.000 0.996 196 T HN 0.199 nan 8.240 nan 0.000 0.448 197 A N 1.782 124.626 122.820 0.040 0.000 1.884 197 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 197 A C 2.144 179.745 177.584 0.027 0.000 1.197 197 A CA 2.225 54.288 52.037 0.045 0.000 0.637 197 A CB -1.096 17.933 19.000 0.049 0.000 0.827 197 A HN 1.012 nan 8.150 nan 0.000 0.450 198 E N -0.962 119.246 120.200 0.013 0.000 2.072 198 E HA -0.087 4.263 4.350 -0.001 0.000 0.191 198 E C 2.119 178.709 176.600 -0.017 0.000 0.985 198 E CA 0.872 57.275 56.400 0.006 0.000 0.801 198 E CB -0.406 29.296 29.700 0.002 0.000 0.750 198 E HN 0.545 nan 8.360 nan 0.000 0.452 199 G N 0.952 109.733 108.800 -0.033 0.000 2.446 199 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 199 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 199 G C 1.201 176.038 174.900 -0.105 0.000 1.168 199 G CA 1.091 46.147 45.100 -0.073 0.000 0.771 199 G HN 0.242 nan 8.290 nan 0.000 0.551 200 D N -0.022 120.328 120.400 -0.083 0.000 2.224 200 D HA -0.032 4.607 4.640 -0.001 0.000 0.205 200 D C 2.684 178.955 176.300 -0.049 0.000 0.965 200 D CA 0.290 54.232 54.000 -0.096 0.000 0.852 200 D CB -0.122 40.640 40.800 -0.063 0.000 0.947 200 D HN 0.201 nan 8.370 nan 0.000 0.494 201 V N 0.969 120.881 119.914 -0.003 0.000 2.358 201 V HA -0.172 3.948 4.120 -0.001 0.000 0.246 201 V C 2.549 178.621 176.094 -0.035 0.000 1.047 201 V CA 1.016 63.341 62.300 0.042 0.000 1.035 201 V CB -0.277 31.599 31.823 0.089 0.000 0.658 201 V HN 0.193 nan 8.190 nan 0.000 0.452 202 L N -0.577 120.609 121.223 -0.061 0.000 2.093 202 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 202 L C 2.583 179.381 176.870 -0.120 0.000 1.085 202 L CA 1.810 56.594 54.840 -0.094 0.000 0.755 202 L CB -0.979 41.036 42.059 -0.074 0.000 0.904 202 L HN 0.343 nan 8.230 nan 0.000 0.435 203 T N 0.334 114.797 114.554 -0.151 0.000 2.746 203 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 203 T C 1.832 176.498 174.700 -0.056 0.000 1.039 203 T CA 1.253 63.241 62.100 -0.188 0.000 1.142 203 T CB -0.240 68.417 68.868 -0.352 0.000 0.866 203 T HN 0.114 nan 8.240 nan 0.000 0.444 204 L N 1.217 122.387 121.223 -0.088 0.000 2.046 204 L HA 0.071 4.410 4.340 -0.001 0.000 0.208 204 L C 2.124 178.889 176.870 -0.175 0.000 1.077 204 L CA 1.433 56.244 54.840 -0.049 0.000 0.747 204 L CB -0.892 41.206 42.059 0.066 0.000 0.896 204 L HN 0.248 nan 8.230 nan 0.000 0.432 205 L N -1.390 119.579 121.223 -0.423 0.000 2.012 205 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 205 L C 2.420 179.139 176.870 -0.251 0.000 1.073 205 L CA 1.937 56.337 54.840 -0.733 0.000 0.748 205 L CB -0.376 41.326 42.059 -0.594 0.000 0.891 205 L HN 0.355 nan 8.230 nan 0.000 0.431 206 S N 0.483 116.141 115.700 -0.070 0.000 2.359 206 S HA -0.220 4.249 4.470 -0.001 0.000 0.224 206 S C 1.855 176.591 174.600 0.226 0.000 1.035 206 S CA 1.838 60.078 58.200 0.067 0.000 1.018 206 S CB -0.465 62.838 63.200 0.172 0.000 0.876 206 S HN 0.661 nan 8.310 nan 0.000 0.448 207 I N -0.880 119.842 120.570 0.252 0.000 2.493 207 I HA -0.084 4.085 4.170 -0.001 0.000 0.254 207 I C 1.868 178.140 176.117 0.258 0.000 1.160 207 I CA 1.127 62.573 61.300 0.244 0.000 1.445 207 I CB -0.680 37.391 38.000 0.118 0.000 1.086 207 I HN 0.218 nan 8.210 nan 0.000 0.433 208 C N 0.919 120.338 119.300 0.198 0.000 2.481 208 C HA 0.038 4.498 4.460 -0.001 0.000 0.275 208 C C 2.526 177.664 174.990 0.247 0.000 1.419 208 C CA 0.426 59.593 59.018 0.249 0.000 1.773 208 C CB -1.103 26.828 27.740 0.318 0.000 1.862 208 C HN 0.575 nan 8.230 nan 0.000 0.530 209 Q N -1.208 118.719 119.800 0.211 0.000 2.403 209 Q HA -0.096 4.244 4.340 -0.001 0.000 0.203 209 Q C 1.659 177.823 176.000 0.274 0.000 0.932 209 Q CA 0.210 56.128 55.803 0.193 0.000 0.945 209 Q CB -0.014 28.795 28.738 0.119 0.000 1.045 209 Q HN 0.805 nan 8.270 nan 0.000 0.511 210 W N 2.210 123.593 121.300 0.137 0.000 2.332 210 W HA -0.157 4.503 4.660 -0.001 0.000 0.321 210 W C 0.098 176.661 176.519 0.073 0.000 1.219 210 W CA 1.314 58.729 57.345 0.118 0.000 1.277 210 W CB 0.325 29.805 29.460 0.035 0.000 1.161 210 W HN -0.273 nan 8.180 nan 0.000 0.476 211 K N -0.421 119.957 120.400 -0.037 0.000 2.687 211 K HA 0.157 4.477 4.320 -0.001 0.000 0.197 211 K C -2.098 174.497 176.600 -0.008 0.000 1.049 211 K CA -1.577 54.582 56.287 -0.214 0.000 1.030 211 K CB 1.949 34.189 32.500 -0.434 0.000 1.261 211 K HN -0.188 nan 8.250 nan 0.000 0.565 212 P HA -0.256 nan 4.420 nan 0.000 0.213 212 P C 1.066 178.418 177.300 0.086 0.000 1.176 212 P CA 1.464 64.615 63.100 0.086 0.000 0.919 212 P CB 0.362 32.104 31.700 0.070 0.000 0.791 213 Q N -0.754 119.077 119.800 0.051 0.000 2.061 213 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 213 Q C 2.309 178.359 176.000 0.085 0.000 0.984 213 Q CA 2.199 58.037 55.803 0.059 0.000 0.846 213 Q CB -1.549 27.207 28.738 0.030 0.000 0.902 213 Q HN 0.198 nan 8.270 nan 0.000 0.421 214 A N 0.581 123.438 122.820 0.062 0.000 1.902 214 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 214 A C 1.927 179.620 177.584 0.181 0.000 1.181 214 A CA 1.303 53.397 52.037 0.095 0.000 0.623 214 A CB -0.751 18.263 19.000 0.024 0.000 0.818 214 A HN 0.408 nan 8.150 nan 0.000 0.443 215 L N -0.939 120.385 121.223 0.168 0.000 2.027 215 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 215 L C 2.314 179.361 176.870 0.294 0.000 1.074 215 L CA 1.877 56.856 54.840 0.232 0.000 0.745 215 L CB -0.902 41.287 42.059 0.217 0.000 0.898 215 L HN 0.320 nan 8.230 nan 0.000 0.433 216 L N 0.256 121.613 121.223 0.223 0.000 2.046 216 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 216 L C 2.813 179.807 176.870 0.208 0.000 1.077 216 L CA 1.874 56.834 54.840 0.200 0.000 0.747 216 L CB -0.958 41.187 42.059 0.144 0.000 0.896 216 L HN 0.446 nan 8.230 nan 0.000 0.432 217 Q N -1.902 118.019 119.800 0.201 0.000 2.079 217 Q HA -0.277 4.063 4.340 -0.001 0.000 0.200 217 Q C 2.309 178.432 176.000 0.206 0.000 0.974 217 Q CA 1.962 57.868 55.803 0.172 0.000 0.840 217 Q CB -0.416 28.410 28.738 0.147 0.000 0.898 217 Q HN 0.592 nan 8.270 nan 0.000 0.430 218 W N 0.278 121.660 121.300 0.136 0.000 2.381 218 W HA -0.176 4.483 4.660 -0.001 0.000 0.301 218 W C 1.858 178.538 176.519 0.268 0.000 1.205 218 W CA 1.460 58.938 57.345 0.222 0.000 1.285 218 W CB -0.106 29.457 29.460 0.172 0.000 1.133 218 W HN -0.046 nan 8.180 nan 0.000 0.521 219 V N 0.840 121.077 119.914 0.539 0.000 2.343 219 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 219 V C 1.975 178.121 176.094 0.087 0.000 1.051 219 V CA 2.343 64.869 62.300 0.377 0.000 1.036 219 V CB -0.939 31.077 31.823 0.322 0.000 0.654 219 V HN 0.077 nan 8.190 nan 0.000 0.451 220 D N -0.069 120.358 120.400 0.045 0.000 2.182 220 D HA -0.162 4.477 4.640 -0.001 0.000 0.201 220 D C 2.211 178.398 176.300 -0.188 0.000 0.986 220 D CA 1.273 55.227 54.000 -0.078 0.000 0.847 220 D CB -0.094 40.661 40.800 -0.075 0.000 0.942 220 D HN 0.596 nan 8.370 nan 0.000 0.467 221 E N -0.568 119.480 120.200 -0.253 0.000 2.158 221 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 221 E C 1.344 177.522 176.600 -0.704 0.000 0.982 221 E CA 0.622 56.730 56.400 -0.486 0.000 0.823 221 E CB 0.099 29.441 29.700 -0.596 0.000 0.766 221 E HN 0.506 nan 8.360 nan 0.000 0.468 222 H N -0.541 118.236 119.070 -0.488 0.000 2.652 222 H HA 0.348 4.904 4.556 -0.001 0.000 0.274 222 H C 0.328 175.545 175.328 -0.185 0.000 1.021 222 H CA -0.050 55.725 56.048 -0.455 0.000 1.187 222 H CB 0.491 29.670 29.762 -0.972 0.000 1.505 222 H HN -0.002 nan 8.280 nan 0.000 0.530 223 A N 2.678 125.479 122.820 -0.032 0.000 2.511 223 A HA 0.255 4.575 4.320 -0.001 0.000 0.242 223 A C 0.871 178.502 177.584 0.077 0.000 1.069 223 A CA -0.002 52.055 52.037 0.034 0.000 0.763 223 A CB 0.001 18.959 19.000 -0.070 0.000 1.001 223 A HN 0.588 nan 8.150 nan 0.000 0.498 224 R N 1.575 122.150 120.500 0.125 0.000 2.837 224 R HA 0.667 5.007 4.340 -0.001 0.000 0.271 224 R C -3.349 173.028 176.300 0.128 0.000 0.993 224 R CA -2.183 53.996 56.100 0.131 0.000 0.931 224 R CB 0.965 31.326 30.300 0.102 0.000 1.206 224 R HN 0.306 nan 8.270 nan 0.000 0.474 225 P HA 0.011 nan 4.420 nan 0.000 0.267 225 P C -0.356 176.852 177.300 -0.153 0.000 1.209 225 P CA -0.122 62.854 63.100 -0.206 0.000 0.763 225 P CB 0.152 31.754 31.700 -0.163 0.000 0.816 226 F N 3.670 123.418 119.950 -0.335 0.000 2.333 226 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 226 F C 2.086 177.768 175.800 -0.197 0.000 1.083 226 F CA 1.846 59.673 58.000 -0.289 0.000 1.395 226 F CB -0.177 38.631 39.000 -0.320 0.000 1.056 226 F HN 0.277 nan 8.300 nan 0.000 0.529 227 S N -1.096 114.545 115.700 -0.098 0.000 2.419 227 S HA -0.226 4.244 4.470 -0.001 0.000 0.233 227 S C 1.937 176.441 174.600 -0.160 0.000 1.016 227 S CA 1.430 59.567 58.200 -0.106 0.000 0.974 227 S CB -1.496 61.655 63.200 -0.081 0.000 0.786 227 S HN 0.566 nan 8.310 nan 0.000 0.492 228 T N -0.625 113.830 114.554 -0.166 0.000 3.113 228 T HA 0.253 4.603 4.350 -0.001 0.000 0.256 228 T C 0.549 175.143 174.700 -0.175 0.000 1.131 228 T CA -0.105 61.916 62.100 -0.130 0.000 1.074 228 T CB -0.612 68.213 68.868 -0.072 0.000 0.944 228 T HN 0.175 nan 8.240 nan 0.000 0.516 229 V N 3.710 123.434 119.914 -0.315 0.000 2.529 229 V HA 0.154 4.274 4.120 -0.001 0.000 0.292 229 V C 0.682 176.617 176.094 -0.264 0.000 1.028 229 V CA -0.665 61.434 62.300 -0.334 0.000 1.074 229 V CB 0.109 31.540 31.823 -0.653 0.000 0.958 229 V HN 0.606 nan 8.190 nan 0.000 0.481 230 K N 8.118 128.424 120.400 -0.155 0.000 2.249 230 K HA 0.465 4.785 4.320 -0.001 0.000 0.280 230 K C -2.373 174.150 176.600 -0.128 0.000 1.033 230 K CA -1.412 54.803 56.287 -0.121 0.000 0.946 230 K CB 1.093 33.551 32.500 -0.070 0.000 1.005 230 K HN 0.393 nan 8.250 nan 0.000 0.469 234 G N 0.000 108.889 108.800 0.149 0.000 5.446 234 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 234 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 234 G CA 0.000 45.134 45.100 0.057 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925